Density-functional theory methods for electronic band structure properties of materials
نویسندگان
چکیده
منابع مشابه
Electronic Structure: Density Functional Theory
Density functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative understanding of materials properties from the fundamental laws of quantum mechanics. Traditional electronic structure methods attempt to find approximate solutions to the Schrödinger equation of N interacting electrons moving in an external,...
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ژورنال
عنوان ژورنال: SCIENTIA SINICA Chimica
سال: 2020
ISSN: 1674-7224
DOI: 10.1360/ssc-2020-0142